CID 12542663

3034-47-7

Structural Information

Molecular Formula

C₃HClN₂O₂S

SMILES

C1=C(SC(=N1)Cl)[N+](=O)[O-]

InChI

InChI=1S/C3HClN2O2S/c4-3-5-1-2(9-3)6(7)8/h1H

InChIKey

USOMXSLAPRWFCV-UHFFFAOYSA-N

Compound name

2-chloro-5-nitro-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 163.94473 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	164.95201	126.5
[M+Na]+	186.93395	136.4
[M-H]-	162.93745	129.7
[M+NH4]+	181.97855	148.1
[M+K]+	202.90789	129.9
[M+H-H2O]+	146.94199	126.4
[M+HCOO]-	208.94293	143.5
[M+CH3COO]-	222.95858	166.3
[M+Na-2H]-	184.91940	131.8
[M]+	163.94418	127.8
[M]-	163.94528	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe